(3R,4S)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C18H22ClN5O2 — CID 120923653

IUPAC(3R,4S)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCN(C)C(=O)c1cc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)ccc1Cl
InChIInChI=1S/C18H22ClN5O2/c1-23(2)18(26)13-6-12(4-5-16(13)19)22-17(25)15-9-20-8-14(15)11-7-21-24(3)10-11/h4-7,10,14-15,20H,8-9H2,1-3H3,(H,22,25)/t14-,15+/m1/s1
InChIKeyHTJIPMPKVCTXMA-CABCVRRESA-N
MW375.86 g/mol
LogP1.72
Rot. Bonds4

About (3R,4S)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120923653) has the molecular formula C18H22ClN5O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is (3R,4S)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120923653
Molecular FormulaC18H22ClN5O2
Molecular Weight375.86 g/mol
Exact Mass375.15
IUPAC Name(3R,4S)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCN(C)C(=O)c1cc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)ccc1Cl
InChIInChI=1S/C18H22ClN5O2/c1-23(2)18(26)13-6-12(4-5-16(13)19)22-17(25)15-9-20-8-14(15)11-7-21-24(3)10-11/h4-7,10,14-15,20H,8-9H2,1-3H3,(H,22,25)/t14-,15+/m1/s1
InChIKeyHTJIPMPKVCTXMA-CABCVRRESA-N
XLogP1.72
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-(3-carbamoyl-4-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922591
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917469
(3R,4S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917858
(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917163
(3R,4S)-N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917857
(3R,4S)-N-(3-chloro-4-propoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923105
(3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917484
(3R,4S)-N-[3-chloro-4-(2-methylpropoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923089
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917505
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917504
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120932206
(3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120930221

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120923653) is (3R,4S)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is CN(C)C(=O)c1cc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)ccc1Cl.
What is the InChIKey of (3R,4S)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is HTJIPMPKVCTXMA-CABCVRRESA-N. The full InChI is InChI=1S/C18H22ClN5O2/c1-23(2)18(26)13-6-12(4-5-16(13)19)22-17(25)15-9-20-8-14(15)11-7-21-24(3)10-11/h4-7,10,14-15,20H,8-9H2,1-3H3,(H,22,25)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 375.86 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120923653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).